Closed dhoulek closed 1 month ago
Thanks for the report!
I'm working a on fix in #1514, but in the mean time you can use
job.input.incar['LCHARG'] = '.FALSE.'
@dhoulek The new version is now available on conda https://anaconda.org/conda-forge/pyiron_atomistics you can install it using:
conda install -c conda-forge pyiron_atomistics=0.6.10
Summary
The keys
retain_charge_density
incalc_minimize
,calc_static
andcalc_md
in vasp/base.py wrongly handle the VASP tag. The tag is written only whenretain_charge_density=True
; otherwise, no tag is written to INCAR. In that case, a default value is used, which is, however, TRUE. Therefore, the CHGCAR is always written.pyiron Version and Platform
0.5.3 Linux, but should also apply to the current stable version on github
Expected Behavior
For
retain_charge_density=False
, a tagLCHARG=.FALSE.
is written to INCAR. Forretain_charge_density=True
, no tag is written and default behavior is invoked (CHGCAR is written). Or, LCHARG tag is explicitly written with.TRUE.
value.Actual Behavior
For
retain_charge_density=False
, noLCHARG
tag is written to INCAR, and hence default behavior (LCHARG=.TRUE.
) is invoked.Further Information, Files, and Links in vasp/base.py: lines 1069-1070 lines 1103-1104 lines 1152-1153